(3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid

C31H32N6O4S — CID 176550713

IUPAC(3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
SMILESCc1c([C@H](CC(=O)O)c2cc(CN3C[C@@H](C4CC4)Oc4ccc(=O)[nH]c4[C@H]3C)c3sccc3c2)cnc2c1nnn2C
InChIInChI=1S/C31H32N6O4S/c1-16-23(13-32-31-28(16)34-35-36(31)3)22(12-27(39)40)20-10-19-8-9-42-30(19)21(11-20)14-37-15-25(18-4-5-18)41-24-6-7-26(38)33-29(24)17(37)2/h6-11,13,17-18,22,25H,4-5,12,14-15H2,1-3H3,(H,33,38)(H,39,40)/t17-,22-,25+/m1/s1
InChIKeyTZXBLNULNLRNMV-SEIFXHLTSA-N
MW584.70 g/mol
LogP4.92
Rot. Bonds7

About (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid

(3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid (PubChem CID 176550713) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
PubChem CID176550713
Molecular FormulaC31H32N6O4S
Molecular Weight584.70 g/mol
Exact Mass584.22
IUPAC Name(3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
SMILESCc1c([C@H](CC(=O)O)c2cc(CN3C[C@@H](C4CC4)Oc4ccc(=O)[nH]c4[C@H]3C)c3sccc3c2)cnc2c1nnn2C
InChIInChI=1S/C31H32N6O4S/c1-16-23(13-32-31-28(16)34-35-36(31)3)22(12-27(39)40)20-10-19-8-9-42-30(19)21(11-20)14-37-15-25(18-4-5-18)41-24-6-7-26(38)33-29(24)17(37)2/h6-11,13,17-18,22,25H,4-5,12,14-15H2,1-3H3,(H,33,38)(H,39,40)/t17-,22-,25+/m1/s1
InChIKeyTZXBLNULNLRNMV-SEIFXHLTSA-N
XLogP4.92
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
The IUPAC name of (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid (CID 176550713) is (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
The canonical SMILES for (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid is Cc1c([C@H](CC(=O)O)c2cc(CN3C[C@@H](C4CC4)Oc4ccc(=O)[nH]c4[C@H]3C)c3sccc3c2)cnc2c1nnn2C.
What is the InChIKey of (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
The InChIKey is TZXBLNULNLRNMV-SEIFXHLTSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-16-23(13-32-31-28(16)34-35-36(31)3)22(12-27(39)40)20-10-19-8-9-42-30(19)21(11-20)14-37-15-25(18-4-5-18)41-24-6-7-26(38)33-29(24)17(37)2/h6-11,13,17-18,22,25H,4-5,12,14-15H2,1-3H3,(H,33,38)(H,39,40)/t17-,22-,25+/m1/s1.
What are the key properties of (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?
(3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid has a molecular weight of 584.70 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-[[(2R,5R)-2-cyclopropyl-5-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid is sourced from PubChem (CID 176550713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).